N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide

C8H13N3O4S2 — CID 54060649

IUPACN-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)c1nnc(S(C)(=O)=O)s1
InChIInChI=1S/C8H13N3O4S2/c1-15-5-3-4-9-6(12)7-10-11-8(16-7)17(2,13)14/h3-5H2,1-2H3,(H,9,12)
InChIKeyLZLMDIRHSPFIPA-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.29
Rot. Bonds6

About N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide

N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 54060649) has the molecular formula C8H13N3O4S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID54060649
Molecular FormulaC8H13N3O4S2
Molecular Weight279.34 g/mol
Exact Mass279.03
IUPAC NameN-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)c1nnc(S(C)(=O)=O)s1
InChIInChI=1S/C8H13N3O4S2/c1-15-5-3-4-9-6(12)7-10-11-8(16-7)17(2,13)14/h3-5H2,1-2H3,(H,9,12)
InChIKeyLZLMDIRHSPFIPA-UHFFFAOYSA-N
XLogP-0.29
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide (CID 54060649) is N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide is COCCCNC(=O)c1nnc(S(C)(=O)=O)s1.
What is the InChIKey of N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LZLMDIRHSPFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S2/c1-15-5-3-4-9-6(12)7-10-11-8(16-7)17(2,13)14/h3-5H2,1-2H3,(H,9,12).
What are the key properties of N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide?
N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 279.34 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-methylsulfonyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 54060649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).